N-(pyridin-4-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine

C22H27F3N2O — CID 134248704

IUPACN-(pyridin-4-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine
SMILESCC(CNCc1ccncc1)[C@H]1CCC[C@@H](Oc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H27F3N2O/c1-16(14-27-15-17-8-10-26-11-9-17)18-4-2-6-20(12-18)28-21-7-3-5-19(13-21)22(23,24)25/h3,5,7-11,13,16,18,20,27H,2,4,6,12,14-15H2,1H3/t16?,18-,20+/m0/s1
InChIKeyIWOWBHVAKISCRT-WVGSSIFTSA-N
MW392.47 g/mol
LogP5.46
Rot. Bonds7

About N-(pyridin-4-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine

N-(pyridin-4-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine (PubChem CID 134248704) has the molecular formula C22H27F3N2O and a molecular weight of 392.47 g/mol. Its IUPAC name is N-(pyridin-4-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine.

Molecular Properties

Compound NameN-(pyridin-4-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine
PubChem CID134248704
Molecular FormulaC22H27F3N2O
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC NameN-(pyridin-4-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine
SMILESCC(CNCc1ccncc1)[C@H]1CCC[C@@H](Oc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H27F3N2O/c1-16(14-27-15-17-8-10-26-11-9-17)18-4-2-6-20(12-18)28-21-7-3-5-19(13-21)22(23,24)25/h3,5,7-11,13,16,18,20,27H,2,4,6,12,14-15H2,1H3/t16?,18-,20+/m0/s1
InChIKeyIWOWBHVAKISCRT-WVGSSIFTSA-N
XLogP5.46
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-4-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine?
The IUPAC name of N-(pyridin-4-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine (CID 134248704) is N-(pyridin-4-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine.
What is the SMILES notation for N-(pyridin-4-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine?
The canonical SMILES for N-(pyridin-4-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine is CC(CNCc1ccncc1)[C@H]1CCC[C@@H](Oc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-(pyridin-4-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine?
The InChIKey is IWOWBHVAKISCRT-WVGSSIFTSA-N. The full InChI is InChI=1S/C22H27F3N2O/c1-16(14-27-15-17-8-10-26-11-9-17)18-4-2-6-20(12-18)28-21-7-3-5-19(13-21)22(23,24)25/h3,5,7-11,13,16,18,20,27H,2,4,6,12,14-15H2,1H3/t16?,18-,20+/m0/s1.
What are the key properties of N-(pyridin-4-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine?
N-(pyridin-4-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine has a molecular weight of 392.47 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-4-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine is sourced from PubChem (CID 134248704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).